NP-MRD: Showing NP-Card for Theopederin K (NP0024145)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-19 16:36:29 UTC

Updated at

2021-06-29 23:48:16 UTC

NP-MRD ID

NP0024145

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Theopederin K

Provided By

JEOL Database JEOL Logo

Description

Theopederin K is found in Discodermia and Discodermia sp.. It was first documented in 2017 (PMID: 27749658). Based on a literature review very few articles have been published on (2E,4E,7E,9S)-10-[(4S,4aS,6R,8S,8aR)-4-{[(2R)-1,2-dihydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydeca-2,4,7-trienoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118363D          

 93 95  0  0  0  0            999 V2000
   -2.7185    4.1829   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352    2.9954    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    1.9272    0.8353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5950    1.3726    2.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4514    2.2832    3.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    3.0380    3.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    0.0219    2.5951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2463   -0.3671    3.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -0.0090    2.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405    0.5737    1.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -0.8275    3.3448 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555   -1.1072    3.3287 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0840   -0.9234    4.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781   -1.7559    5.0244 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0589   -1.9596    3.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -2.7667    2.8933 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9568   -2.5319    2.8113 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3544   -2.8769    1.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -2.3925    0.3827 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0965   -2.8457   -0.7883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2317   -2.0738   -0.8781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0188   -0.7108   -1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451   -0.3443   -2.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433    0.9999   -3.4041 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2206    2.1059   -2.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    2.7341   -2.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185    3.7831   -1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    4.4163   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399    5.4803   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139    6.0541   -0.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    5.7877    0.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -2.8573   -1.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -2.6996   -1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469   -2.9415    0.3136 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4697   -4.4867    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -2.4051   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049   -2.4307    1.5744 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5335   -2.9928    1.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735   -2.3507    2.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092    1.0096    2.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682    2.1140    1.8594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3045    1.6439    2.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019    2.6221    0.4256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9576    1.6028   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210    4.9342   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    4.4379   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689    2.3317    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978    1.1069    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    2.3993    3.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922    3.7583    2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704    3.6066    4.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -0.7747    1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722    0.4578    4.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342   -1.2201    4.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618   -0.3633    2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316   -1.2576    5.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173   -2.7117    5.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712   -3.8153    3.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937   -3.2198    3.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -1.2973    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -3.9101   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -2.7614   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631   -1.9580    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    0.0163   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909   -1.0915   -3.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    1.2838   -3.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    0.8946   -4.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    2.3882   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757    2.4448   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468    4.0465   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    4.1740   -2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    6.4994    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -3.0831   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982   -3.2805   -2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881   -1.6506   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486   -4.9384    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942   -4.8749    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927   -4.8573   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446   -2.8010   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324   -2.6870   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215   -1.3116   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -1.3386    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443   -2.6799    3.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038   -1.2615    2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4753   -2.6529    2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6888    2.9275    2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4655    1.3882    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5182    0.7332    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0231    2.4198    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2217    3.5131    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404    1.4475   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387    1.9565   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886    0.6287   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 17  1  0  0  0  0
 43 44  1  0  0  0  0
  3  4  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
  4 40  1  0  0  0  0
 37 34  1  0  0  0  0
 16 37  1  0  0  0  0
 34 35  1  6  0  0  0
 34 19  1  0  0  0  0
 18 19  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  4  7  1  0  0  0  0
 34 36  1  0  0  0  0
  4  5  1  1  0  0  0
 19 20  1  0  0  0  0
 41 43  1  0  0  0  0
 20 21  1  0  0  0  0
  7  8  1  0  0  0  0
 21 22  1  0  0  0  0
  7  9  1  0  0  0  0
 22 23  2  0  0  0  0
  2  1  2  3  0  0  0
 23 24  1  0  0  0  0
 41 40  1  0  0  0  0
 24 25  1  0  0  0  0
  9 10  2  0  0  0  0
 25 26  2  0  0  0  0
  9 11  1  0  0  0  0
 26 27  1  0  0  0  0
 12 13  1  0  0  0  0
 27 28  2  0  0  0  0
 43  2  1  0  0  0  0
 28 29  1  0  0  0  0
 17 18  1  0  0  0  0
 29 30  2  0  0  0  0
 11 12  1  0  0  0  0
 21 32  1  0  0  0  0
 17 59  1  1  0  0  0
 29 31  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
 41 42  1  0  0  0  0
 32 33  1  0  0  0  0
 41 86  1  1  0  0  0
 43 90  1  6  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  7 52  1  6  0  0  0
 11 54  1  0  0  0  0
 12 55  1  6  0  0  0
 16 58  1  1  0  0  0
 37 82  1  6  0  0  0
  8 53  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 42 87  1  0  0  0  0
 42 88  1  0  0  0  0
 42 89  1  0  0  0  0
 44 91  1  0  0  0  0
 44 92  1  0  0  0  0
 44 93  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 19 60  1  1  0  0  0
 39 83  1  0  0  0  0
 39 84  1  0  0  0  0
 39 85  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  1  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 31 72  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
M  END

     RDKit          3D

 93 95  0  0  0  0  0  0  0  0999 V2000
   -2.7185    4.1829   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352    2.9954    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    1.9272    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    1.3726    2.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4514    2.2832    3.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    3.0380    3.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    0.0219    2.5951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2463   -0.3671    3.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -0.0090    2.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405    0.5737    1.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -0.8275    3.3448 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555   -1.1072    3.3287 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0840   -0.9234    4.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781   -1.7559    5.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589   -1.9596    3.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -2.7667    2.8933 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9568   -2.5319    2.8113 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3544   -2.8769    1.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -2.3925    0.3827 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0965   -2.8457   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -2.0738   -0.8781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0188   -0.7108   -1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451   -0.3443   -2.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433    0.9999   -3.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206    2.1059   -2.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    2.7341   -2.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185    3.7831   -1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    4.4163   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399    5.4803   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139    6.0541   -0.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    5.7877    0.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -2.8573   -1.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -2.6996   -1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469   -2.9415    0.3136 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4697   -4.4867    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -2.4051   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049   -2.4307    1.5744 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5335   -2.9928    1.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735   -2.3507    2.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092    1.0096    2.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682    2.1140    1.8594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3045    1.6439    2.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019    2.6221    0.4256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9576    1.6028   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210    4.9342   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    4.4379   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689    2.3317    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978    1.1069    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    2.3993    3.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922    3.7583    2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704    3.6066    4.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -0.7747    1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722    0.4578    4.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342   -1.2201    4.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618   -0.3633    2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316   -1.2576    5.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173   -2.7117    5.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712   -3.8153    3.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937   -3.2198    3.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -1.2973    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -3.9101   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -2.7614   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631   -1.9580    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    0.0163   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909   -1.0915   -3.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    1.2838   -3.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    0.8946   -4.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    2.3882   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757    2.4448   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468    4.0465   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    4.1740   -2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    6.4994    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -3.0831   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982   -3.2805   -2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881   -1.6506   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486   -4.9384    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942   -4.8749    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927   -4.8573   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446   -2.8010   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324   -2.6870   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215   -1.3116   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -1.3386    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443   -2.6799    3.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038   -1.2615    2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4753   -2.6529    2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6888    2.9275    2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4655    1.3882    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5182    0.7332    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0231    2.4198    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2217    3.5131    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404    1.4475   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387    1.9565   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886    0.6287   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 17  1  0
 43 44  1  0
  3  4  1  0
 16 15  1  0
 17 16  1  0
 13 14  1  0
 15 14  1  0
  4 40  1  0
 37 34  1  0
 16 37  1  0
 34 35  1  6
 34 19  1  0
 18 19  1  0
 37 38  1  0
 38 39  1  0
  4  7  1  0
 34 36  1  0
  4  5  1  1
 19 20  1  0
 41 43  1  0
 20 21  1  0
  7  8  1  0
 21 22  1  0
  7  9  1  0
 22 23  2  0
  2  1  2  3
 23 24  1  0
 41 40  1  0
 24 25  1  0
  9 10  2  0
 25 26  2  0
  9 11  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 43  2  1  0
 28 29  1  0
 17 18  1  0
 29 30  2  0
 11 12  1  0
 21 32  1  0
 17 59  1  1
 29 31  1  0
  2  3  1  0
  5  6  1  0
 41 42  1  0
 32 33  1  0
 41 86  1  1
 43 90  1  6
  3 47  1  0
  3 48  1  0
  7 52  1  6
 11 54  1  0
 12 55  1  6
 16 58  1  1
 37 82  1  6
  8 53  1  0
  1 45  1  0
  1 46  1  0
 42 87  1  0
 42 88  1  0
 42 89  1  0
 44 91  1  0
 44 92  1  0
 44 93  1  0
 14 56  1  0
 14 57  1  0
 35 76  1  0
 35 77  1  0
 35 78  1  0
 19 60  1  1
 39 83  1  0
 39 84  1  0
 39 85  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  1
 22 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 31 72  1  0
  6 49  1  0
  6 50  1  0
  6 51  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
M  END


  Mrv1652306192118363D          

 93 95  0  0  0  0            999 V2000
   -2.7185    4.1829   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352    2.9954    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    1.9272    0.8353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5950    1.3726    2.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4514    2.2832    3.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    3.0380    3.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    0.0219    2.5951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2463   -0.3671    3.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -0.0090    2.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405    0.5737    1.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -0.8275    3.3448 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555   -1.1072    3.3287 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0840   -0.9234    4.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781   -1.7559    5.0244 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0589   -1.9596    3.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -2.7667    2.8933 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9568   -2.5319    2.8113 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3544   -2.8769    1.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -2.3925    0.3827 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0965   -2.8457   -0.7883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2317   -2.0738   -0.8781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0188   -0.7108   -1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451   -0.3443   -2.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433    0.9999   -3.4041 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2206    2.1059   -2.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    2.7341   -2.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185    3.7831   -1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    4.4163   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399    5.4803   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139    6.0541   -0.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    5.7877    0.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -2.8573   -1.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -2.6996   -1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469   -2.9415    0.3136 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4697   -4.4867    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -2.4051   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049   -2.4307    1.5744 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5335   -2.9928    1.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735   -2.3507    2.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092    1.0096    2.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682    2.1140    1.8594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3045    1.6439    2.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019    2.6221    0.4256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9576    1.6028   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210    4.9342   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    4.4379   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689    2.3317    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978    1.1069    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    2.3993    3.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922    3.7583    2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704    3.6066    4.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -0.7747    1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722    0.4578    4.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342   -1.2201    4.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618   -0.3633    2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316   -1.2576    5.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173   -2.7117    5.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712   -3.8153    3.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937   -3.2198    3.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -1.2973    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -3.9101   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -2.7614   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631   -1.9580    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    0.0163   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909   -1.0915   -3.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    1.2838   -3.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    0.8946   -4.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    2.3882   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757    2.4448   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468    4.0465   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    4.1740   -2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    6.4994    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -3.0831   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982   -3.2805   -2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881   -1.6506   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486   -4.9384    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942   -4.8749    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927   -4.8573   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446   -2.8010   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324   -2.6870   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215   -1.3116   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -1.3386    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443   -2.6799    3.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038   -1.2615    2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4753   -2.6529    2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6888    2.9275    2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4655    1.3882    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5182    0.7332    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0231    2.4198    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2217    3.5131    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404    1.4475   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387    1.9565   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886    0.6287   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 17  1  0  0  0  0
 43 44  1  0  0  0  0
  3  4  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
  4 40  1  0  0  0  0
 37 34  1  0  0  0  0
 16 37  1  0  0  0  0
 34 35  1  6  0  0  0
 34 19  1  0  0  0  0
 18 19  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  4  7  1  0  0  0  0
 34 36  1  0  0  0  0
  4  5  1  1  0  0  0
 19 20  1  0  0  0  0
 41 43  1  0  0  0  0
 20 21  1  0  0  0  0
  7  8  1  0  0  0  0
 21 22  1  0  0  0  0
  7  9  1  0  0  0  0
 22 23  2  0  0  0  0
  2  1  2  3  0  0  0
 23 24  1  0  0  0  0
 41 40  1  0  0  0  0
 24 25  1  0  0  0  0
  9 10  2  0  0  0  0
 25 26  2  0  0  0  0
  9 11  1  0  0  0  0
 26 27  1  0  0  0  0
 12 13  1  0  0  0  0
 27 28  2  0  0  0  0
 43  2  1  0  0  0  0
 28 29  1  0  0  0  0
 17 18  1  0  0  0  0
 29 30  2  0  0  0  0
 11 12  1  0  0  0  0
 21 32  1  0  0  0  0
 17 59  1  1  0  0  0
 29 31  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
 41 42  1  0  0  0  0
 32 33  1  0  0  0  0
 41 86  1  1  0  0  0
 43 90  1  6  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  7 52  1  6  0  0  0
 11 54  1  0  0  0  0
 12 55  1  6  0  0  0
 16 58  1  1  0  0  0
 37 82  1  6  0  0  0
  8 53  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 42 87  1  0  0  0  0
 42 88  1  0  0  0  0
 42 89  1  0  0  0  0
 44 91  1  0  0  0  0
 44 92  1  0  0  0  0
 44 93  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 19 60  1  1  0  0  0
 39 83  1  0  0  0  0
 39 84  1  0  0  0  0
 39 85  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  1  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 31 72  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024145

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C(\[H])=C(/[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]1([H])O[C@]2([H])[C@]([H])(OC([H])([H])O[C@]2([H])[C@@]([H])(OC([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])N([H])C(=O)[C@@]([H])(O[H])[C@]1(OC([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(C(=C([H])[H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H49NO11/c1-19-17-32(40-8,44-21(3)20(19)2)27(36)29(37)33-30-26-25(41-18-42-30)28(39-7)31(4,5)23(43-26)16-22(38-6)14-12-10-9-11-13-15-24(34)35/h9,11-15,20-23,25-28,30,36H,1,10,16-18H2,2-8H3,(H,33,37)(H,34,35)/b11-9+,14-12+,15-13+/t20-,21-,22-,23-,25+,26+,27-,28-,30+,32-/m1/s1

> <INCHI_KEY>
PSOMSXIQCPHRCJ-SHASYWGFSA-N

> <FORMULA>
C32H49NO11

> <MOLECULAR_WEIGHT>
623.74

> <EXACT_MASS>
623.330561402

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
66.15942241458347

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,7E,9S)-10-[(4S,4aS,6R,8S,8aR)-4-[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamido]-8-methoxy-7,7-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydeca-2,4,7-trienoic acid

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.3017855706666652

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.119606877459356

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.55422872412829

> <JCHEM_PKA_STRONGEST_BASIC>
-3.603827243639881

> <JCHEM_POLAR_SURFACE_AREA>
151.24

> <JCHEM_REFRACTIVITY>
162.59539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,7E,9S)-10-[(4S,4aS,6R,8S,8aR)-4-[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamido]-8-methoxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydeca-2,4,7-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 95  0  0  0  0  0  0  0  0999 V2000
   -2.7185    4.1829   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352    2.9954    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    1.9272    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    1.3726    2.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4514    2.2832    3.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    3.0380    3.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    0.0219    2.5951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2463   -0.3671    3.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -0.0090    2.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405    0.5737    1.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -0.8275    3.3448 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555   -1.1072    3.3287 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0840   -0.9234    4.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781   -1.7559    5.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589   -1.9596    3.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -2.7667    2.8933 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9568   -2.5319    2.8113 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3544   -2.8769    1.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -2.3925    0.3827 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0965   -2.8457   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -2.0738   -0.8781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0188   -0.7108   -1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451   -0.3443   -2.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433    0.9999   -3.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206    2.1059   -2.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    2.7341   -2.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185    3.7831   -1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    4.4163   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399    5.4803   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139    6.0541   -0.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    5.7877    0.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -2.8573   -1.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -2.6996   -1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469   -2.9415    0.3136 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4697   -4.4867    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -2.4051   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049   -2.4307    1.5744 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5335   -2.9928    1.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735   -2.3507    2.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092    1.0096    2.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682    2.1140    1.8594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3045    1.6439    2.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019    2.6221    0.4256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9576    1.6028   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210    4.9342   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    4.4379   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689    2.3317    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978    1.1069    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    2.3993    3.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922    3.7583    2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704    3.6066    4.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -0.7747    1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722    0.4578    4.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342   -1.2201    4.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618   -0.3633    2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316   -1.2576    5.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173   -2.7117    5.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712   -3.8153    3.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937   -3.2198    3.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -1.2973    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -3.9101   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -2.7614   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631   -1.9580    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    0.0163   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909   -1.0915   -3.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    1.2838   -3.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    0.8946   -4.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    2.3882   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757    2.4448   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468    4.0465   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    4.1740   -2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    6.4994    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -3.0831   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982   -3.2805   -2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881   -1.6506   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486   -4.9384    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942   -4.8749    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927   -4.8573   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446   -2.8010   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324   -2.6870   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215   -1.3116   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -1.3386    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443   -2.6799    3.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038   -1.2615    2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4753   -2.6529    2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6888    2.9275    2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4655    1.3882    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5182    0.7332    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0231    2.4198    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2217    3.5131    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404    1.4475   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387    1.9565   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886    0.6287   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 17  1  0
 43 44  1  0
  3  4  1  0
 16 15  1  0
 17 16  1  0
 13 14  1  0
 15 14  1  0
  4 40  1  0
 37 34  1  0
 16 37  1  0
 34 35  1  6
 34 19  1  0
 18 19  1  0
 37 38  1  0
 38 39  1  0
  4  7  1  0
 34 36  1  0
  4  5  1  1
 19 20  1  0
 41 43  1  0
 20 21  1  0
  7  8  1  0
 21 22  1  0
  7  9  1  0
 22 23  2  0
  2  1  2  3
 23 24  1  0
 41 40  1  0
 24 25  1  0
  9 10  2  0
 25 26  2  0
  9 11  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 43  2  1  0
 28 29  1  0
 17 18  1  0
 29 30  2  0
 11 12  1  0
 21 32  1  0
 17 59  1  1
 29 31  1  0
  2  3  1  0
  5  6  1  0
 41 42  1  0
 32 33  1  0
 41 86  1  1
 43 90  1  6
  3 47  1  0
  3 48  1  0
  7 52  1  6
 11 54  1  0
 12 55  1  6
 16 58  1  1
 37 82  1  6
  8 53  1  0
  1 45  1  0
  1 46  1  0
 42 87  1  0
 42 88  1  0
 42 89  1  0
 44 91  1  0
 44 92  1  0
 44 93  1  0
 14 56  1  0
 14 57  1  0
 35 76  1  0
 35 77  1  0
 35 78  1  0
 19 60  1  1
 39 83  1  0
 39 84  1  0
 39 85  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  1
 22 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 31 72  1  0
  6 49  1  0
  6 50  1  0
  6 51  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.719   4.183  -0.141  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.135   2.995   0.327  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.185   1.927   0.835  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.595   1.373   2.229  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.451   2.283   3.338  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.253   3.038   3.405  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.899   0.022   2.595  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.246  -0.367   3.949  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.373  -0.009   2.433  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.241   0.574   1.547  0.00  0.00           O+0
HETATM   11  N   UNK     0       0.245  -0.828   3.345  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.656  -1.107   3.329  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.084  -0.923   4.674  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.178  -1.756   5.024  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.059  -1.960   3.937  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.474  -2.767   2.893  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.957  -2.532   2.811  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.354  -2.877   1.568  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.995  -2.393   0.383  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.097  -2.846  -0.788  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.232  -2.074  -0.878  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.019  -0.711  -1.503  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.345  -0.344  -2.757  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.143   1.000  -3.404  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.221   2.106  -2.456  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.406   2.734  -2.444  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.718   3.783  -1.500  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.900   4.416  -1.481  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.240   5.480  -0.527  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.314   6.054  -0.494  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.254   5.788   0.329  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.119  -2.857  -1.691  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.482  -2.700  -1.314  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.447  -2.942   0.314  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.470  -4.487   0.252  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.174  -2.405  -0.942  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.205  -2.431   1.574  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.534  -2.993   1.544  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.473  -2.351   2.393  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.009   1.010   2.181  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.868   2.114   1.859  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.305   1.644   2.067  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.602   2.622   0.426  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.958   1.603  -0.664  0.00  0.00           C+0
HETATM   45  H   UNK     0      -3.421   4.934  -0.491  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.664   4.438  -0.193  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.169   2.332   0.846  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.198   1.107   0.106  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.369   2.399   3.424  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.192   3.758   2.586  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.270   3.607   4.340  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.287  -0.775   1.947  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.572   0.458   4.366  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.334  -1.220   4.080  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.162  -0.363   2.703  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.732  -1.258   5.825  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.817  -2.712   5.423  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.671  -3.815   3.149  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.494  -3.220   3.533  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.023  -1.297   0.419  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.855  -3.910  -0.666  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.613  -2.761  -1.750  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.663  -1.958   0.123  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.458   0.016  -0.850  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.791  -1.091  -3.413  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.077   1.284  -3.905  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.613   0.895  -4.191  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.554   2.388  -1.747  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.176   2.445  -3.157  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.947   4.046  -0.779  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.692   4.174  -2.181  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.642   6.499   0.879  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.642  -3.083  -0.301  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.098  -3.281  -2.005  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.788  -1.651  -1.370  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.949  -4.938   1.102  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.494  -4.875   0.249  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.993  -4.857  -0.661  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.745  -2.801  -1.867  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.232  -2.687  -0.947  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.122  -1.312  -0.988  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.306  -1.339   1.495  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.344  -2.680   3.427  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.404  -1.262   2.320  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.475  -2.653   2.075  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.689   2.928   2.575  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.465   1.388   3.120  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.518   0.733   1.498  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.023   2.420   1.787  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.222   3.513   0.258  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.040   1.448  -0.712  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.639   1.956  -1.651  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.489   0.629  -0.489  0.00  0.00           H+0
CONECT    1    2   45   46                                                  
CONECT    2    1   43    3                                                  
CONECT    3    4    2   47   48                                             
CONECT    4    3   40    7    5                                             
CONECT    5    4    6                                                       
CONECT    6    5   49   50   51                                             
CONECT    7    4    8    9   52                                             
CONECT    8    7   53                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   54                                                  
CONECT   12   17   13   11   55                                             
CONECT   13   14   12                                                       
CONECT   14   13   15   56   57                                             
CONECT   15   16   14                                                       
CONECT   16   15   17   37   58                                             
CONECT   17   12   16   18   59                                             
CONECT   18   19   17                                                       
CONECT   19   34   18   20   60                                             
CONECT   20   19   21   61   62                                             
CONECT   21   20   22   32   63                                             
CONECT   22   21   23   64                                                  
CONECT   23   22   24   65                                                  
CONECT   24   23   25   66   67                                             
CONECT   25   24   26   68                                                  
CONECT   26   25   27   69                                                  
CONECT   27   26   28   70                                                  
CONECT   28   27   29   71                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   72                                                       
CONECT   32   21   33                                                       
CONECT   33   32   73   74   75                                             
CONECT   34   37   35   19   36                                             
CONECT   35   34   76   77   78                                             
CONECT   36   34   79   80   81                                             
CONECT   37   34   16   38   82                                             
CONECT   38   37   39                                                       
CONECT   39   38   83   84   85                                             
CONECT   40    4   41                                                       
CONECT   41   43   40   42   86                                             
CONECT   42   41   87   88   89                                             
CONECT   43   44   41    2   90                                             
CONECT   44   43   91   92   93                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    6                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   31                                                            
CONECT   73   33                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   39                                                            
CONECT   84   39                                                            
CONECT   85   39                                                            
CONECT   86   41                                                            
CONECT   87   42                                                            
CONECT   88   42                                                            
CONECT   89   42                                                            
CONECT   90   43                                                            
CONECT   91   44                                                            
CONECT   92   44                                                            
CONECT   93   44                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  190    0
END

RDKit          3D

93 95  0  0  0  0  0  0  0  0999 V2000
   -2.7185    4.1829   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352    2.9954    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    1.9272    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    1.3726    2.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4514    2.2832    3.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    3.0380    3.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    0.0219    2.5951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2463   -0.3671    3.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -0.0090    2.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405    0.5737    1.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -0.8275    3.3448 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555   -1.1072    3.3287 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0840   -0.9234    4.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781   -1.7559    5.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589   -1.9596    3.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -2.7667    2.8933 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9568   -2.5319    2.8113 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3544   -2.8769    1.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -2.3925    0.3827 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0965   -2.8457   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -2.0738   -0.8781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0188   -0.7108   -1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451   -0.3443   -2.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433    0.9999   -3.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206    2.1059   -2.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    2.7341   -2.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185    3.7831   -1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    4.4163   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399    5.4803   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139    6.0541   -0.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    5.7877    0.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -2.8573   -1.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -2.6996   -1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469   -2.9415    0.3136 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4697   -4.4867    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -2.4051   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049   -2.4307    1.5744 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5335   -2.9928    1.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735   -2.3507    2.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092    1.0096    2.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682    2.1140    1.8594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3045    1.6439    2.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019    2.6221    0.4256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9576    1.6028   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210    4.9342   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    4.4379   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689    2.3317    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978    1.1069    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    2.3993    3.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922    3.7583    2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704    3.6066    4.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -0.7747    1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722    0.4578    4.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342   -1.2201    4.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618   -0.3633    2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316   -1.2576    5.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173   -2.7117    5.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712   -3.8153    3.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937   -3.2198    3.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -1.2973    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -3.9101   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -2.7614   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631   -1.9580    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    0.0163   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909   -1.0915   -3.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    1.2838   -3.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    0.8946   -4.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    2.3882   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757    2.4448   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468    4.0465   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    4.1740   -2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    6.4994    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -3.0831   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982   -3.2805   -2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881   -1.6506   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486   -4.9384    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942   -4.8749    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927   -4.8573   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446   -2.8010   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324   -2.6870   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215   -1.3116   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -1.3386    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443   -2.6799    3.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038   -1.2615    2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4753   -2.6529    2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6888    2.9275    2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4655    1.3882    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5182    0.7332    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0231    2.4198    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2217    3.5131    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404    1.4475   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387    1.9565   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886    0.6287   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 17  1  0
 43 44  1  0
  3  4  1  0
 16 15  1  0
 17 16  1  0
 13 14  1  0
 15 14  1  0
  4 40  1  0
 37 34  1  0
 16 37  1  0
 34 35  1  6
 34 19  1  0
 18 19  1  0
 37 38  1  0
 38 39  1  0
  4  7  1  0
 34 36  1  0
  4  5  1  1
 19 20  1  0
 41 43  1  0
 20 21  1  0
  7  8  1  0
 21 22  1  0
  7  9  1  0
 22 23  2  0
  2  1  2  3
 23 24  1  0
 41 40  1  0
 24 25  1  0
  9 10  2  0
 25 26  2  0
  9 11  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 43  2  1  0
 28 29  1  0
 17 18  1  0
 29 30  2  0
 11 12  1  0
 21 32  1  0
 17 59  1  1
 29 31  1  0
  2  3  1  0
  5  6  1  0
 41 42  1  0
 32 33  1  0
 41 86  1  1
 43 90  1  6
  3 47  1  0
  3 48  1  0
  7 52  1  6
 11 54  1  0
 12 55  1  6
 16 58  1  1
 37 82  1  6
  8 53  1  0
  1 45  1  0
  1 46  1  0
 42 87  1  0
 42 88  1  0
 42 89  1  0
 44 91  1  0
 44 92  1  0
 44 93  1  0
 14 56  1  0
 14 57  1  0
 35 76  1  0
 35 77  1  0
 35 78  1  0
 19 60  1  1
 39 83  1  0
 39 84  1  0
 39 85  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  1
 22 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 31 72  1  0
  6 49  1  0
  6 50  1  0
  6 51  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2E,4E,7E,9S)-10-[(4S,4AS,6R,8S,8ar)-4-{[(2R)-1,2-dihydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydro-2H-pyrano[3,2-D][1,3]dioxin-6-yl]-9-methoxydeca-2,4,7-trienoate	Generator

Chemical Formula

C₃₂H₄₉NO₁₁

Average Mass

623.7400 Da

Monoisotopic Mass

623.33056 Da

IUPAC Name

(2E,4E,7E,9S)-10-[(4S,4aS,6R,8S,8aR)-4-[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamido]-8-methoxy-7,7-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydeca-2,4,7-trienoic acid

Traditional Name

(2E,4E,7E,9S)-10-[(4S,4aS,6R,8S,8aR)-4-[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamido]-8-methoxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydeca-2,4,7-trienoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C(\[H])=C(/[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]1([H])O[C@]2([H])[C@]([H])(OC([H])([H])O[C@]2([H])[C@@]([H])(OC([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])N([H])C(=O)[C@@]([H])(O[H])[C@]1(OC([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(C(=C([H])[H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H49NO11/c1-19-17-32(40-8,44-21(3)20(19)2)27(36)29(37)33-30-26-25(41-18-42-30)28(39-7)31(4,5)23(43-26)16-22(38-6)14-12-10-9-11-13-15-24(34)35/h9,11-15,20-23,25-28,30,36H,1,10,16-18H2,2-8H3,(H,33,37)(H,34,35)/b11-9+,14-12+,15-13+/t20-,21-,22-,23-,25+,26+,27-,28-,30+,32-/m1/s1

InChI Key

PSOMSXIQCPHRCJ-SHASYWGFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Discodermia	JEOL database	Paul, G. K., et al, J. Nat. Prod. 65, 59 (2002)
Discodermia sp.	-	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.26	ALOGPS
logP	3.3	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.55	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	151.24 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	162.6 m³·mol⁻¹	ChemAxon
Polarizability	66.16 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8071021

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9895354

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Guzman EA, Harmody D, Pitts TP, Vera-Diaz B, Winder PL, Yu Y, Wright AE: Inhibition of IL-8 secretion on BxPC-3 and MIA PaCa-2 cells and induction of cytotoxicity in pancreatic cancer cells with marine natural products. Anticancer Drugs. 2017 Feb;28(2):153-160. doi: 10.1097/CAD.0000000000000443. [PubMed:27749658 ]
Paul, G. K., et al. (2002). Paul, G. K., et al, J. Nat. Prod. 65, 59 (2002). J. Nat. Prod..

Showing NP-Card for Theopederin K (NP0024145)

MOL for NP0024145 (Theopederin K)

3D MOL for NP0024145 (Theopederin K)

3D SDF for NP0024145 (Theopederin K)

3D-SDF for NP0024145 (Theopederin K)

PDB for NP0024145 (Theopederin K)

3D PDB for NP0024145 (Theopederin K)

SMILES for NP0024145 (Theopederin K)

INCHI for NP0024145 (Theopederin K)

Structure for NP0024145 (Theopederin K)

3D Structure for NP0024145 (Theopederin K)